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MMsINC code: MMs02814313

Type: Ionized
Formula: C₁₇H₁₆FN₄O+

SMILES:

Fc1c2c3c(c(cc2NCC[NH3+])-c2[nH]ccc2)C(=O)Nc3cc1

InChI:

InChI=1/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3673 kcal/mol

Physical Properties
Molecular Weight: 311.34 g/mol	logS: -4.18406	SlogP: 2.1935	Reactive groups: 0

Topological Properties
Globularity: 0.0114368	Sterimol/B1: 2.37463	Sterimol/B2: 2.37709	Sterimol/B3: 2.56361
Sterimol/B4: 11.0011	Sterimol/L: 13.8965

Surface and Volume Properties
Accessible surface: 526.77	Positive charged surface: 343.78	Negative charged surface: 172.975	Volume: 287
Hydrophobic surface: 329.273	Hydrophilic surface: 197.497

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02814312
PUBCHEM-ZINC01553167